#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:29:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206543.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7206543
loop_
_publ_author_name
'Carlucci, Lucia'
'Ciani, Gianfranco'
'Proserpio, Davide M.'
'Visconti, Marco'
_publ_section_title
;
 The novel metalloligand [Fe(bppd)3] (bppd =
 1,3-bis(4-pyridyl)-1,3-propanedionate) for the crystal engineering of
 heterometallic coordination networks with different silver salts.
 Anionic control of the structures
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5891
_journal_paper_doi               10.1039/c1ce05520h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C39 H27 Fe N6 O6'
_chemical_formula_weight         731.52
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   35.923(6)
_cell_length_b                   20.557(3)
_cell_length_c                   16.968(3)
_cell_measurement_reflns_used    7509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      2
_cell_volume                     12530(4)
_computing_molecular_graphics    TOPOS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            95789
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        9
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.816509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Sheldrick G.M.(1996),
SADABS University of Gottingen,Germany.)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4524
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         6573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1756P)²+33.8207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2938
_refine_ls_wR_factor_ref         0.2650
_reflns_number_gt                5039
_reflns_number_total             6573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05520h.txt
_cod_data_source_block           Fe(III)L3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7206543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6920(3) 0.0473(8) 0.2718(7) 0.088(4) Uani 1 1 d .
C2 C 0.6937(3) -0.0013(6) 0.2128(8) 0.090(3) Uani 1 1 d .
H2 H 0.6762 -0.0346 0.2142 0.108 Uiso 1 1 calc R
C3 C 0.7199(3) -0.0020(5) 0.1534(6) 0.072(3) Uani 1 1 d .
C4 C 0.7234(3) -0.0598(5) 0.0995(7) 0.066(3) Uani 1 1 d .
C5 C 0.7113(4) -0.1206(6) 0.1184(8) 0.104(4) Uani 1 1 d .
H5 H 0.6989 -0.1275 0.1657 0.125 Uiso 1 1 calc R
C6 C 0.7416(3) -0.0530(5) 0.0290(7) 0.090(3) Uani 1 1 d .
H6 H 0.7514 -0.0130 0.0141 0.108 Uiso 1 1 calc R
C7 C 0.7172(4) -0.1705(6) 0.0694(10) 0.117(5) Uani 1 1 d .
H7 H 0.7093 -0.2117 0.0848 0.140 Uiso 1 1 calc R
C8 C 0.7449(4) -0.1063(7) -0.0192(8) 0.109(4) Uani 1 1 d .
H8 H 0.7559 -0.1001 -0.0683 0.131 Uiso 1 1 calc R
C9 C 0.6645(4) 0.0419(8) 0.3383(10) 0.120(5) Uani 1 1 d .
C10 C 0.6490(6) -0.0166(10) 0.3596(14) 0.232(13) Uani 1 1 d .
H10 H 0.6542 -0.0543 0.3313 0.279 Uiso 1 1 calc R
C11 C 0.6600(5) 0.0960(10) 0.3847(11) 0.156(6) Uani 1 1 d .
H11 H 0.6726 0.1349 0.3756 0.187 Uiso 1 1 calc R
C12 C 0.6255(10) -0.0179(13) 0.424(3) 0.33(3) Uani 1 1 d .
H12 H 0.6131 -0.0565 0.4361 0.395 Uiso 1 1 calc R
C13 C 0.6343(6) 0.0875(14) 0.4482(13) 0.202(10) Uani 1 1 d .
H13 H 0.6275 0.1243 0.4767 0.242 Uiso 1 1 calc R
C14 C 0.8245(3) 0.1523(4) 0.1311(5) 0.062(3) Uani 1 1 d .
C15 C 0.8436(3) 0.1306(5) 0.1978(6) 0.069(3) Uani 1 1 d .
H15 H 0.8692 0.1376 0.2002 0.083 Uiso 1 1 calc R
C16 C 0.8268(3) 0.0995(4) 0.2603(6) 0.058(2) Uani 1 1 d .
C17 C 0.8488(2) 0.0679(4) 0.3238(5) 0.050(2) Uani 1 1 d .
C18 C 0.8328(2) 0.0221(4) 0.3711(6) 0.064(3) Uani 1 1 d .
H18 H 0.8073 0.0141 0.3678 0.077 Uiso 1 1 calc R
C19 C 0.8860(3) 0.0772(5) 0.3338(5) 0.066(3) Uani 1 1 d .
H19 H 0.8985 0.1069 0.3021 0.079 Uiso 1 1 calc R
C20 C 0.8545(3) -0.0124(5) 0.4241(6) 0.082(3) Uani 1 1 d .
H20 H 0.8434 -0.0449 0.4540 0.098 Uiso 1 1 calc R
C21 C 0.9055(3) 0.0430(6) 0.3905(6) 0.075(3) Uani 1 1 d .
H21 H 0.9306 0.0518 0.3980 0.090 Uiso 1 1 calc R
C22 C 0.8465(3) 0.1750(4) 0.0626(6) 0.064(3) Uani 1 1 d .
C23 C 0.8273(3) 0.1891(5) -0.0068(7) 0.090(3) Uani 1 1 d .
H23 H 0.8015 0.1853 -0.0080 0.108 Uiso 1 1 calc R
C24 C 0.8832(4) 0.1831(6) 0.0596(7) 0.108(4) Uani 1 1 d .
H24 H 0.8975 0.1748 0.1043 0.129 Uiso 1 1 calc R
C25 C 0.8468(4) 0.2095(6) -0.0767(7) 0.105(4) Uani 1 1 d .
H25 H 0.8335 0.2176 -0.1228 0.126 Uiso 1 1 calc R
C26 C 0.9008(4) 0.2039(8) -0.0104(11) 0.146(6) Uani 1 1 d .
H26 H 0.9265 0.2090 -0.0105 0.175 Uiso 1 1 calc R
C27 C 0.7369(3) 0.2616(5) 0.2521(5) 0.065(2) Uani 1 1 d .
C28 C 0.7083(3) 0.2715(4) 0.1979(5) 0.064(3) Uani 1 1 d .
H28 H 0.6950 0.3102 0.2003 0.077 Uiso 1 1 calc R
C29 C 0.6987(3) 0.2257(5) 0.1396(6) 0.067(3) Uani 1 1 d .
C30 C 0.6689(3) 0.2412(6) 0.0816(6) 0.076(3) Uani 1 1 d .
C31 C 0.6462(4) 0.1944(7) 0.0531(9) 0.120(5) Uani 1 1 d .
H31 H 0.6489 0.1511 0.0680 0.144 Uiso 1 1 calc R
C32 C 0.6646(4) 0.3033(7) 0.0552(7) 0.109(4) Uani 1 1 d .
H32 H 0.6798 0.3367 0.0737 0.131 Uiso 1 1 calc R
C33 C 0.6191(5) 0.2134(10) 0.0017(10) 0.168(8) Uani 1 1 d .
H33 H 0.6025 0.1817 -0.0152 0.201 Uiso 1 1 calc R
C34 C 0.6377(5) 0.3153(9) 0.0015(9) 0.140(6) Uani 1 1 d .
H34 H 0.6355 0.3576 -0.0174 0.168 Uiso 1 1 calc R
C35 C 0.7463(3) 0.3138(5) 0.3076(6) 0.064(3) Uani 1 1 d .
C36 C 0.7649(3) 0.2996(6) 0.3779(8) 0.093(3) Uani 1 1 d .
H36 H 0.7720 0.2572 0.3902 0.112 Uiso 1 1 calc R
C37 C 0.7383(3) 0.3789(6) 0.2955(7) 0.087(3) Uani 1 1 d .
H37 H 0.7251 0.3922 0.2512 0.104 Uiso 1 1 calc R
C38 C 0.7726(4) 0.3511(10) 0.4290(8) 0.127(5) Uani 1 1 d .
H38 H 0.7836 0.3409 0.4771 0.153 Uiso 1 1 calc R
C39 C 0.7500(3) 0.4233(6) 0.3502(10) 0.101(4) Uani 1 1 d .
H39 H 0.7460 0.4669 0.3382 0.122 Uiso 1 1 calc R
C40 C 0.9420(2) 0.0267(4) 0.1668(5) 0.048(2) Uani 1 1 d .
C41 C 0.9532(2) 0.0509(4) 0.0935(4) 0.048(2) Uani 1 1 d .
H41 H 0.9377 0.0429 0.0506 0.057 Uiso 1 1 calc R
C42 C 0.9851(2) 0.0854(4) 0.0804(5) 0.041(2) Uani 1 1 d .
C43 C 0.9963(2) 0.1041(4) -0.0011(5) 0.055(2) Uani 1 1 d .
C44 C 1.0277(3) 0.1399(6) -0.0093(5) 0.101(4) Uani 1 1 d .
H44 H 1.0413 0.1530 0.0346 0.122 Uiso 1 1 calc R
C45 C 0.9797(3) 0.0855(6) -0.0690(6) 0.089(4) Uani 1 1 d .
H45 H 0.9588 0.0588 -0.0665 0.106 Uiso 1 1 calc R
C46 C 1.0395(3) 0.1569(7) -0.0854(7) 0.117(5) Uani 1 1 d .
H46 H 1.0610 0.1816 -0.0907 0.140 Uiso 1 1 calc R
C47 C 0.9923(3) 0.1045(7) -0.1401(6) 0.100(4) Uani 1 1 d .
H47 H 0.9792 0.0914 -0.1845 0.120 Uiso 1 1 calc R
C48 C 0.9085(2) -0.0137(4) 0.1741(4) 0.043(2) Uani 1 1 d .
C49 C 0.8773(3) -0.0044(6) 0.1269(6) 0.081(3) Uani 1 1 d .
H49 H 0.8782 0.0259 0.0863 0.097 Uiso 1 1 calc R
C50 C 0.9050(3) -0.0596(5) 0.2298(5) 0.071(3) Uani 1 1 d .
H50 H 0.9246 -0.0676 0.2641 0.086 Uiso 1 1 calc R
C51 C 0.8457(3) -0.0387(6) 0.1388(7) 0.091(4) Uani 1 1 d .
H51 H 0.8252 -0.0298 0.1071 0.109 Uiso 1 1 calc R
C52 C 0.8724(4) -0.0951(6) 0.2368(7) 0.094(4) Uani 1 1 d .
H52 H 0.8714 -0.1284 0.2739 0.112 Uiso 1 1 calc R
C53 C 0.9657(3) 0.2323(5) 0.2448(6) 0.075(3) Uani 1 1 d .
C54 C 1.0000 0.2625(8) 0.2500 0.150(9) Uani 1 2 d S
H54 H 1.0000 0.3078 0.2500 0.180 Uiso 1 2 calc SR
C55 C 0.9313(3) 0.2712(5) 0.2391(8) 0.093(4) Uani 1 1 d .
C56 C 0.9013(4) 0.2600(6) 0.2793(9) 0.107(4) Uani 1 1 d .
H56 H 0.9009 0.2253 0.3145 0.128 Uiso 1 1 calc R
C57 C 0.9272(5) 0.3196(8) 0.1814(11) 0.155(6) Uani 1 1 d .
H57 H 0.9460 0.3290 0.1454 0.186 Uiso 1 1 calc R
C58 C 0.8690(4) 0.2994(8) 0.2711(12) 0.140(6) Uani 1 1 d .
H58 H 0.8483 0.2869 0.3005 0.169 Uiso 1 1 calc R
C59 C 0.8924(7) 0.3539(11) 0.1813(14) 0.189(9) Uani 1 1 d .
H59 H 0.8889 0.3843 0.1414 0.227 Uiso 1 1 calc R
N1 N 0.6199(7) 0.0328(16) 0.4690(16) 0.263(13) Uani 1 1 d .
N2 N 0.7341(4) -0.1638(5) -0.0020(8) 0.123(4) Uani 1 1 d .
N3 N 0.8896(3) -0.0012(5) 0.4336(5) 0.080(3) Uani 1 1 d .
N4 N 0.8821(4) 0.2166(7) -0.0759(7) 0.132(4) Uani 1 1 d .
N6 N 0.6145(4) 0.2719(10) -0.0260(8) 0.152(6) Uani 1 1 d .
N7 N 0.8424(3) -0.0837(5) 0.1928(7) 0.094(3) Uani 1 1 d .
N8 N 1.0214(3) 0.1395(6) -0.1500(5) 0.108(3) Uani 1 1 d .
N9 N 0.8653(4) 0.3468(9) 0.2307(13) 0.185(8) Uani 1 1 d .
O1 O 0.7137(2) 0.0952(4) 0.2745(4) 0.083(2) Uani 1 1 d .
O2 O 0.74378(17) 0.0419(3) 0.1435(4) 0.0665(17) Uani 1 1 d .
O3 O 0.79188(17) 0.0911(3) 0.2678(3) 0.0593(16) Uani 1 1 d .
O4 O 0.78945(17) 0.1497(3) 0.1223(4) 0.0680(17) Uani 1 1 d .
O5 O 0.75568(17) 0.2089(3) 0.2584(4) 0.0751(19) Uani 1 1 d .
O6 O 0.71234(17) 0.1690(3) 0.1335(4) 0.0738(18) Uani 1 1 d .
O7 O 0.95989(14) 0.0363(3) 0.2294(3) 0.0528(15) Uani 1 1 d .
O8 O 1.00808(14) 0.1011(3) 0.1349(3) 0.0540(15) Uani 1 1 d .
O9 O 0.96132(14) 0.1723(3) 0.2444(3) 0.0558(15) Uani 1 1 d .
Fe1 Fe 0.75076(4) 0.12534(6) 0.19930(8) 0.0634(5) Uani 1 1 d .
Fe2 Fe 1.0000 0.10118(8) 0.2500 0.0464(5) Uani 1 2 d S
N5 N 0.7659(4) 0.4114(7) 0.4154(9) 0.128(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 123.5(10) . .
O1 C1 C9 116.0(14) . .
C2 C1 C9 120.4(15) . .
C3 C2 C1 123.5(11) . .
C3 C2 H2 118.2 . .
C1 C2 H2 118.2 . .
O2 C3 C2 123.8(11) . .
O2 C3 C4 115.5(9) . .
C2 C3 C4 120.6(10) . .
C5 C4 C6 116.8(11) . .
C5 C4 C3 123.8(11) . .
C6 C4 C3 119.3(9) . .
C7 C5 C4 120.6(13) . .
C7 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C4 C6 C8 118.7(11) . .
C4 C6 H6 120.7 . .
C8 C6 H6 120.7 . .
C5 C7 N2 123.1(12) . .
C5 C7 H7 118.5 . .
N2 C7 H7 118.5 . .
N2 C8 C6 125.1(13) . .
N2 C8 H8 117.4 . .
C6 C8 H8 117.4 . .
C10 C9 C11 120.7(16) . .
C10 C9 C1 122.0(16) . .
C11 C9 C1 116.6(15) . .
C9 C10 C12 118(2) . .
C9 C10 H10 120.8 . .
C12 C10 H10 120.8 . .
C9 C11 C13 114.2(18) . .
C9 C11 H11 122.9 . .
C13 C11 H11 122.9 . .
N1 C12 C10 123(3) . .
N1 C12 H12 118.7 . .
C10 C12 H12 118.7 . .
N1 C13 C11 125(2) . .
N1 C13 H13 117.5 . .
C11 C13 H13 117.5 . .
O4 C14 C15 124.8(9) . .
O4 C14 C22 116.7(9) . .
C15 C14 C22 118.3(10) . .
C16 C15 C14 123.8(9) . .
C16 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
O3 C16 C15 124.9(8) . .
O3 C16 C17 113.1(8) . .
C15 C16 C17 121.9(9) . .
C19 C17 C18 116.0(8) . .
C19 C17 C16 123.5(9) . .
C18 C17 C16 120.2(8) . .
C17 C18 C20 119.7(8) . .
C17 C18 H18 120.1 . .
C20 C18 H18 120.1 . .
C17 C19 C21 120.9(9) . .
C17 C19 H19 119.6 . .
C21 C19 H19 119.6 . .
N3 C20 C18 122.7(10) . .
N3 C20 H20 118.7 . .
C18 C20 H20 118.7 . .
N3 C21 C19 121.7(8) . .
N3 C21 H21 119.1 . .
C19 C21 H21 119.1 . .
C24 C22 C23 115.6(10) . .
C24 C22 C14 126.7(10) . .
C23 C22 C14 117.8(9) . .
C22 C23 C25 121.2(11) . .
C22 C23 H23 119.4 . .
C25 C23 H23 119.4 . .
C22 C24 C26 120.8(13) . .
C22 C24 H24 119.6 . .
C26 C24 H24 119.6 . .
N4 C25 C23 120.4(12) . .
N4 C25 H25 119.8 . .
C23 C25 H25 119.8 . .
N4 C26 C24 122.6(13) . .
N4 C26 H26 118.7 . .
C24 C26 H26 118.7 . .
O5 C27 C28 124.4(9) . .
O5 C27 C35 116.5(9) . .
C28 C27 C35 119.0(9) . .
C27 C28 C29 123.2(8) . .
C27 C28 H28 118.4 . .
C29 C28 H28 118.4 . .
O6 C29 C28 125.2(9) . .
O6 C29 C30 114.8(9) . .
C28 C29 C30 119.9(9) . .
C31 C30 C32 118.8(11) . .
C31 C30 C29 121.2(11) . .
C32 C30 C29 120.0(11) . .
C30 C31 C33 117.1(14) . .
C30 C31 H31 121.4 . .
C33 C31 H31 121.4 . .
C34 C32 C30 118.2(14) . .
C34 C32 H32 120.9 . .
C30 C32 H32 120.9 . .
N6 C33 C31 125.9(17) . .
N6 C33 H33 117.1 . .
C31 C33 H33 117.1 . .
N6 C34 C32 124.9(16) . .
N6 C34 H34 117.5 . .
C32 C34 H34 117.5 . .
C37 C35 C36 115.3(10) . .
C37 C35 C27 124.4(10) . .
C36 C35 C27 120.2(10) . .
C38 C36 C35 117.7(11) . .
C38 C36 H36 121.1 . .
C35 C36 H36 121.1 . .
C39 C37 C35 118.7(11) . .
C39 C37 H37 120.6 . .
C35 C37 H37 120.6 . .
N5 C38 C36 125.7(14) . .
N5 C38 H38 117.2 . .
C36 C38 H38 117.2 . .
N5 C39 C37 126.9(13) . .
N5 C39 H39 116.5 . .
C37 C39 H39 116.5 . .
O7 C40 C41 123.4(7) . .
O7 C40 C48 115.9(7) . .
C41 C40 C48 120.7(7) . .
C42 C41 C40 124.7(7) . .
C42 C41 H41 117.7 . .
C40 C41 H41 117.7 . .
O8 C42 C41 123.7(7) . .
O8 C42 C43 115.4(6) . .
C41 C42 C43 120.8(7) . .
C44 C43 C45 115.7(8) . .
C44 C43 C42 117.5(8) . .
C45 C43 C42 126.6(8) . .
C43 C44 C46 118.7(9) . .
C43 C44 H44 120.6 . .
C46 C44 H44 120.6 . .
C47 C45 C43 122.1(9) . .
C47 C45 H45 119.0 . .
C43 C45 H45 119.0 . .
N8 C46 C44 123.2(10) . .
N8 C46 H46 118.4 . .
C44 C46 H46 118.4 . .
N8 C47 C45 123.8(9) . .
N8 C47 H47 118.1 . .
C45 C47 H47 118.1 . .
C50 C48 C49 115.2(8) . .
C50 C48 C40 122.3(8) . .
C49 C48 C40 122.4(8) . .
C51 C49 C48 121.3(10) . .
C51 C49 H49 119.3 . .
C48 C49 H49 119.3 . .
C48 C50 C52 120.8(10) . .
C48 C50 H50 119.6 . .
C52 C50 H50 119.6 . .
N7 C51 C49 123.3(11) . .
N7 C51 H51 118.3 . .
C49 C51 H51 118.3 . .
N7 C52 C50 122.9(10) . .
N7 C52 H52 118.6 . .
C50 C52 H52 118.6 . .
O9 C53 C54 123.9(10) . .
O9 C53 C55 115.7(9) . .
C54 C53 C55 120.4(10) . .
C53 C54 C53 126.6(15) . 4_755
C53 C54 H54 116.7 . .
C53 C54 H54 116.7 4_755 .
C56 C55 C57 113.9(12) . .
C56 C55 C53 124.4(11) . .
C57 C55 C53 121.2(12) . .
C55 C56 C58 121.8(13) . .
C55 C56 H56 119.1 . .
C58 C56 H56 119.1 . .
C55 C57 C59 116.1(16) . .
C55 C57 H57 122.0 . .
C59 C57 H57 122.0 . .
N9 C58 C56 127.4(16) . .
N9 C58 H58 116.3 . .
C56 C58 H58 116.3 . .
N9 C59 C57 126.8(18) . .
N9 C59 H59 116.6 . .
C57 C59 H59 116.6 . .
C13 N1 C12 118(3) . .
C8 N2 C7 115.6(11) . .
C20 N3 C21 118.9(9) . .
C25 N4 C26 119.4(12) . .
C33 N6 C34 114.9(14) . .
C51 N7 C52 116.4(9) . .
C47 N8 C46 116.3(9) . .
C58 N9 C59 112.4(17) . .
C1 O1 Fe1 130.6(8) . .
C3 O2 Fe1 130.3(7) . .
C16 O3 Fe1 128.4(6) . .
C14 O4 Fe1 129.2(6) . .
C27 O5 Fe1 129.8(6) . .
C29 O6 Fe1 129.5(6) . .
C40 O7 Fe2 128.5(5) . .
C42 O8 Fe2 128.2(5) . .
C53 O9 Fe2 129.2(6) . .
O1 Fe1 O4 176.1(3) . .
O1 Fe1 O2 87.2(3) . .
O4 Fe1 O2 89.6(3) . .
O1 Fe1 O6 92.1(3) . .
O4 Fe1 O6 90.1(3) . .
O2 Fe1 O6 92.0(3) . .
O1 Fe1 O5 90.3(3) . .
O4 Fe1 O5 93.0(3) . .
O2 Fe1 O5 177.4(3) . .
O6 Fe1 O5 87.4(3) . .
O1 Fe1 O3 90.7(3) . .
O4 Fe1 O3 87.4(3) . .
O2 Fe1 O3 93.8(2) . .
O6 Fe1 O3 173.7(3) . .
O5 Fe1 O3 86.9(2) . .
O8 Fe2 O8 179.9(3) 4_755 .
O8 Fe2 O7 93.8(2) 4_755 .
O8 Fe2 O7 86.1(2) . .
O8 Fe2 O7 86.1(2) 4_755 4_755
O8 Fe2 O7 93.8(2) . 4_755
O7 Fe2 O7 96.0(3) . 4_755
O8 Fe2 O9 93.2(2) 4_755 4_755
O8 Fe2 O9 86.9(2) . 4_755
O7 Fe2 O9 171.7(2) . 4_755
O7 Fe2 O9 88.8(2) 4_755 4_755
O8 Fe2 O9 86.9(2) 4_755 .
O8 Fe2 O9 93.2(2) . .
O7 Fe2 O9 88.8(2) . .
O7 Fe2 O9 171.7(2) 4_755 .
O9 Fe2 O9 87.2(3) 4_755 .
C39 N5 C38 115.3(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.256(14) .
C1 C2 1.416(17) .
C1 C9 1.502(17) .
C2 C3 1.381(14) .
C2 H2 0.9300 .
C3 O2 1.255(11) .
C3 C4 1.504(14) .
C4 C5 1.362(14) .
C4 C6 1.370(14) .
C5 C7 1.336(17) .
C5 H5 0.9300 .
C6 C8 1.374(16) .
C6 H6 0.9300 .
C7 N2 1.362(16) .
C7 H7 0.9300 .
C8 N2 1.279(15) .
C8 H8 0.9300 .
C9 C10 1.37(2) .
C9 C11 1.37(2) .
C10 C12 1.39(3) .
C10 H10 0.9300 .
C11 C13 1.43(2) .
C11 H11 0.9300 .
C12 N1 1.31(4) .
C12 H12 0.9300 .
C13 N1 1.29(3) .
C13 H13 0.9300 .
C14 O4 1.269(11) .
C14 C15 1.398(13) .
C14 C22 1.480(13) .
C15 C16 1.378(12) .
C15 H15 0.9300 .
C16 O3 1.273(10) .
C16 C17 1.486(12) .
C17 C19 1.360(11) .
C17 C18 1.365(11) .
C18 C20 1.385(12) .
C18 H18 0.9300 .
C19 C21 1.382(13) .
C19 H19 0.9300 .
C20 N3 1.294(12) .
C20 H20 0.9300 .
C21 N3 1.297(12) .
C21 H21 0.9300 .
C22 C24 1.331(14) .
C22 C23 1.394(14) .
C23 C25 1.438(15) .
C23 H23 0.9300 .
C24 C26 1.413(18) .
C24 H24 0.9300 .
C25 N4 1.278(15) .
C25 H25 0.9300 .
C26 N4 1.324(18) .
C26 H26 0.9300 .
C27 O5 1.279(11) .
C27 C28 1.394(12) .
C27 C35 1.467(13) .
C28 C29 1.407(13) .
C28 H28 0.9300 .
C29 O6 1.270(11) .
C29 C30 1.488(13) .
C30 C31 1.351(15) .
C30 C32 1.362(15) .
C31 C33 1.364(18) .
C31 H31 0.9300 .
C32 C34 1.352(17) .
C32 H32 0.9300 .
C33 N6 1.30(2) .
C33 H33 0.9300 .
C34 N6 1.30(2) .
C34 H34 0.9300 .
C35 C37 1.384(14) .
C35 C36 1.399(14) .
C36 C38 1.397(17) .
C36 H36 0.9300 .
C37 C39 1.368(16) .
C37 H37 0.9300 .
C38 N5 1.283(18) .
C38 H38 0.9300 .
C39 N5 1.269(16) .
C39 H39 0.9300 .
C40 O7 1.256(9) .
C40 C41 1.398(10) .
C40 C48 1.467(11) .
C41 C42 1.366(10) .
C41 H41 0.9300 .
C42 O8 1.281(9) .
C42 C43 1.492(11) .
C43 C44 1.354(12) .
C43 C45 1.355(12) .
C44 C46 1.401(14) .
C44 H44 0.9300 .
C45 C47 1.346(14) .
C45 H45 0.9300 .
C46 N8 1.323(13) .
C46 H46 0.9300 .
C47 N8 1.280(13) .
C47 H47 0.9300 .
C48 C50 1.341(12) .
C48 C49 1.393(12) .
C49 C51 1.351(13) .
C49 H49 0.9300 .
C50 C52 1.386(14) .
C50 H50 0.9300 .
C51 N7 1.308(13) .
C51 H51 0.9300 .
C52 N7 1.330(14) .
C52 H52 0.9300 .
C53 O9 1.243(11) .
C53 C54 1.385(12) .
C53 C55 1.473(14) .
C54 C53 1.385(12) 4_755
C54 H54 0.9300 .
C55 C56 1.296(15) .
C55 C57 1.404(18) .
C56 C58 1.422(17) .
C56 H56 0.9300 .
C57 C59 1.44(2) .
C57 H57 0.9300 .
C58 N9 1.200(19) .
C58 H58 0.9300 .
C59 N9 1.29(2) .
C59 H59 0.9300 .
O1 Fe1 1.945(8) .
O2 Fe1 1.976(6) .
O3 Fe1 2.007(6) .
O4 Fe1 1.973(6) .
O5 Fe1 1.997(7) .
O6 Fe1 1.989(6) .
O7 Fe2 1.995(5) .
O8 Fe2 1.975(5) .
O9 Fe2 2.019(6) .
Fe2 O8 1.975(5) 4_755
Fe2 O7 1.995(5) 4_755
Fe2 O9 2.019(6) 4_755
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.025 1412 308 ' '
2 0.500 0.000 0.020 1412 308 ' '
